methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

C14H24O8 — CID 10758027

IUPACmethyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C14H24O8/c1-12(19-4)13(2,20-5)22-10-8(15)6-14(17,11(16)18-3)7-9(10)21-12/h8-10,15,17H,6-7H2,1-5H3/t8-,9+,10+,12-,13-,14-/m0/s1
InChIKeyKCOAKJZBIWMLGL-JMOVZZDQSA-N
MW320.34 g/mol
LogP-0.45
Rot. Bonds3

About methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (PubChem CID 10758027) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
PubChem CID10758027
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Namemethyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C14H24O8/c1-12(19-4)13(2,20-5)22-10-8(15)6-14(17,11(16)18-3)7-9(10)21-12/h8-10,15,17H,6-7H2,1-5H3/t8-,9+,10+,12-,13-,14-/m0/s1
InChIKeyKCOAKJZBIWMLGL-JMOVZZDQSA-N
XLogP-0.45
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (CID 10758027) is methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is COC(=O)[C@]1(O)C[C@H](O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1.
What is the InChIKey of methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is KCOAKJZBIWMLGL-JMOVZZDQSA-N. The full InChI is InChI=1S/C14H24O8/c1-12(19-4)13(2,20-5)22-10-8(15)6-14(17,11(16)18-3)7-9(10)21-12/h8-10,15,17H,6-7H2,1-5H3/t8-,9+,10+,12-,13-,14-/m0/s1.
What are the key properties of methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 320.34 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,6S,8S,8aR)-6,8-dihydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 10758027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).